(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(methylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 481231
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CSCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C16H23N3O3S/c1-10-14(11(2)22-17-10)8-19-13-5-4-12(16(19)21)6-18(7-13)15(20)9-23-3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ZKAVKLCXEODQHK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(methylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(methylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(methylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20821555
• LogD (pH = 7.4): 0.20825766
• Log P: 0.2082582
• 摩尔折射率: 90.08 cm^3
• 极化性: 34.174988 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.15
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4